From 9b57904e31d76b5f51f91de2a7cd672abfe034a4 Mon Sep 17 00:00:00 2001
From: skarozis <skarozis@ipta.demokritos.gr>
Date: Mon, 11 May 2020 21:14:23 +0300
Subject: [PATCH] Change output of res2grid function

---
 CHANGELOG  |  2 +-
 main.py    |  4 ++--
 tooba_f.py | 12 +++++++++---
 3 files changed, 12 insertions(+), 6 deletions(-)

diff --git a/CHANGELOG b/CHANGELOG
index 16315f5..5bfc074 100644
--- a/CHANGELOG
+++ b/CHANGELOG
@@ -6,7 +6,7 @@ and this project adheres to [Semantic Versioning](https://semver.org/spec/v2.0.0
 
 ## [Unreleased]
 
-## [0.0.2] - 2020-05-05
+## [0.0.2] - 2020-05-11
 ### Added
 - code for domain decomposition function
 - code for identify desired atoms
diff --git a/main.py b/main.py
index 324decb..15284a1 100644
--- a/main.py
+++ b/main.py
@@ -13,6 +13,6 @@ box_p=tbf.domain_decomposition(data=data_all,dx=2,dy=2,dz=2)
 #Find atom type index in lists created above
 group_ndx=tbf.resid_data(atom_type, group=['C1'])
 #Assign desired atoms (from above function) to subdomains
-box_res=tbf.res2grid(data_all,atom_num,box_p, group_ndx)
-
+_,box_res=tbf.res2grid(data_all,atom_num,box_p, group_ndx)
 
+print(box_res)
\ No newline at end of file
diff --git a/tooba_f.py b/tooba_f.py
index f34c835..f9f80dc 100644
--- a/tooba_f.py
+++ b/tooba_f.py
@@ -226,12 +226,14 @@ def res2grid(data, atom_num, box_p, ndx):
                     box_p = {dictionary input from 'def domain_decomposition'}
                     ndx = {dictionary input from 'def resid_data'}
 
-    output:         dictionary
+    output:         dictionaries
     """
 
     box_res={}
+    box_res_rev = {}
     for step in data.keys():
         box_res[step]={}
+        box_res_rev[step] = {}
         for key in ndx.keys():
             for i in ndx[key]:
                 #data[step]['x'][atom_num][x(0),y(1),z(2)]
@@ -262,5 +264,9 @@ def res2grid(data, atom_num, box_p, ndx):
                     if zz<iz and zz>prev:
                         prev=iz
                         break
-                box_res[step][atom_num[i]]=[cnt_x,cnt_y,cnt_z]
-    return box_res
\ No newline at end of file
+                box_res[step][atom_num[i]]=(cnt_x,cnt_y,cnt_z)
+        #Make subdomain position the key and group the residues
+        for key, value in sorted(box_res[step].items()):
+            box_res_rev[step].setdefault(value, []).append(key.strip())
+    
+    return box_res,box_res_rev
\ No newline at end of file
-- 
2.24.1